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W37 : Summary
Code ![](/pdbe/static/images/help.png)
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W37
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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N-(6-{[1-(4-BROMOPHENYL)ISOQUINOLIN-6-YL]OXY}HEXYL)-N-METHYLPROP-2-EN-1-AMINE
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C25 H29 Br N2 O
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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453.415 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
Brc3ccc(c2nccc1cc(OCCCCCCN(C\C=C)C)ccc12)cc3 |
SMILES
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CACTVS |
3.341 |
CN(CCCCCCOc1ccc2c(ccnc2c3ccc(Br)cc3)c1)CC=C |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CN(CCCCCCOc1ccc2c(c1)ccnc2c3ccc(cc3)Br)CC=C |
Canonical SMILES
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CACTVS |
3.341 |
CN(CCCCCCOc1ccc2c(ccnc2c3ccc(Br)cc3)c1)CC=C |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C[N@@](CCCCCCOc1ccc2c(c1)ccnc2c3ccc(cc3)Br)CC=C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C25H29BrN2O/c1-3-16-28(2)17-6-4-5-7-18-29-23-12-13-24-21(19-23)14-15-27-25(24)20-8-10-22(26)11-9-20/h3,8-15,19H,1,4-7,16-18H2,2H3 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | PPLTVWUUFGVURW-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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58 (29 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2002-10-03
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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